Crystallography Open Database

Information card for entry 1551003

Preview

Coordinates	1551003.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[TEA][tBudmxFe2(OH)Cl2]
Formula	C65 H91 Cl2 Fe2 N5 O4
Calculated formula	C65 H93 Cl2 Fe2 N5 O4
SMILES	[Fe]12(Cl)[OH][Fe]3(Cl)[n]4c(=C(c5n3c(C(C)(C)C)cc5)c3cccc5c3Oc3c(C5(C)C)cccc3C(=c3[n]2c(C(C)(C)C)cc3)c2n1c(cc2)C(C)(C)C)ccc4C(C)(C)C.O1CCCC1.O1CCCC1.[N+](CC)(CC)(CC)CC
Title of publication	Diiron Oxo Reactivity in a Weak-Field Environment
Authors of publication	Betley, Theodore; Johnson, Elizabeth J.; Kleinlein, Claudia; Musgrave, Rebecca A.
Journal of publication	Chemical Science
Year of publication	2019
a	19.2846 ± 0.0013 Å
b	12.6737 ± 0.0009 Å
c	26.2797 ± 0.0018 Å
α	90°
β	102.879 ± 0.001°
γ	90°
Cell volume	6261.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215022 (current)	2019-05-10	cif/ Adding structures of 1551000, 1551001, 1551002, 1551003, 1551004, 1551005, 1551006 via cif-deposit CGI script.	1551003.cif